[Wien] Fold2Bloch in parallel mode

Peter Blaha pblaha at theochem.tuwien.ac.at
Wed Oct 18 16:38:45 CEST 2017


There is a   join_vectorfile   utility which combines the parallel 
vector files into a single one.

On 10/17/2017 07:21 PM, Tristan de Boer wrote:
> Dear WIEN2k Users,
> I'm trying to use Fold2Bloch for a calculation in which I've done
> 'x lapw1 -c -p -band'. In this case, the case.vector file is empty, and
> I have several case.vector_# files. If I simply execute fold2bloch using
> the case.vector_1 as an input it warns me that the case.klist file has
> more K-points than the vector file. Is there a way to provide as input
> multiple case.vector_# files, or can I only use this program having done
> 'x lapw1 -c -band' in a non-parallel mode?
> Best Regards,
> Tristan
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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